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MAYBRIDGE-ZINC00136655

 MMsINC code: MMs02138455
Type: Neutral
Formula: C7H10O4
SMILES:   OC(=O)C1CCCC1C(O)=O
InChI:   InChI=1/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.05309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.16278  SlogP: 0.5719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215763  Sterimol/B1: 3.06804  Sterimol/B2: 3.13621  Sterimol/B3: 3.57683
  Sterimol/B4: 3.57982  Sterimol/L: 8.87858 
 
 Surface and Volume Properties
  Accessible surface: 321.088  Positive charged surface: 216.019  Negative charged surface: 105.069  Volume: 138.125
  Hydrophobic surface: 165.576  Hydrophilic surface: 155.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02138456
MAYBRIDGE-ZINC00136655